Mercurial > repos > chemteam > gmx_restraints
comparison test-data/check_info_index.txt @ 15:4f371a6a30d4 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
| author | chemteam |
|---|---|
| date | Tue, 12 Jul 2022 12:47:30 +0000 |
| parents | |
| children |
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| 14:25b8272872c8 | 15:4f371a6a30d4 |
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| 1 :-) GROMACS - gmx check, 2022-conda_forge (-: | |
| 2 | |
| 3 Executable: /usr/local/bin.AVX2_256/gmx | |
| 4 Data prefix: /usr/local | |
| 5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/7/working | |
| 6 Command line: | |
| 7 gmx check -n ./index.ndx | |
| 8 | |
| 9 | |
| 10 GROMACS reminds you: "Jede der Scherben spiegelt das Licht" (Wir sind Helden) | |
| 11 | |
| 12 Contents of index file ./index.ndx | |
| 13 -------------------------------------------------- | |
| 14 Nr. Group #Entries First Last | |
| 15 0 System 94 1 94 | |
| 16 1 Protein 92 1 92 | |
| 17 2 Protein-H 43 1 92 | |
| 18 3 C-alpha 5 5 70 | |
| 19 4 Backbone 15 1 90 | |
| 20 5 MainChain 21 1 92 | |
| 21 6 MainChain+Cb 25 1 92 | |
| 22 7 MainChain+H 28 1 92 | |
| 23 8 SideChain 64 6 89 | |
| 24 9 SideChain-H 22 7 87 | |
| 25 10 Prot-Masses 92 1 92 | |
| 26 11 non-Protein 2 93 94 | |
| 27 12 Ion 2 93 94 | |
| 28 13 CL 2 93 94 |